Mrv1652306231722482D          

 23 26  0  0  1  0            999 V2000
    0.8838    0.7541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387   -0.0305    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378   -1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387   -1.3654    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538   -0.6979    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668    0.1271    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7812   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4957    0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2102   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2102   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4957   -1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7812   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9246   -1.5229    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.0668    0.9521    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3993    1.4370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6543    2.2216    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4793    2.2216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7342    1.4370    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  3  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  2 10  1  0  0  0  0
  5 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 12 17  1  0  0  0  0
 15 18  1  0  0  0  0
 11 19  1  1  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 19 23  1  0  0  0  0
M  END
> <DATABASE_ID>
DB13767

> <DATABASE_NAME>
drugbank

> <SMILES>
CN1N=NC2=CC=C(C=C12)[C@@H](N1C=NC=N1)C1=CC=C(Cl)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C16H13ClN6/c1-22-15-8-12(4-7-14(15)20-21-22)16(23-10-18-9-19-23)11-2-5-13(17)6-3-11/h2-10,16H,1H3/t16-/m0/s1

> <INCHI_KEY>
XLMPPFTZALNBFS-INIZCTEOSA-N

> <FORMULA>
C16H13ClN6

> <MOLECULAR_WEIGHT>
324.77

> <EXACT_MASS>
324.0890221

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
36

> <JCHEM_AVERAGE_POLARIZABILITY>
32.53554985004326

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
6-[(S)-(4-chlorophenyl)(1H-1,2,4-triazol-1-yl)methyl]-1-methyl-1H-1,2,3-benzotriazole

> <ALOGPS_LOGP>
2.53

> <JCHEM_LOGP>
3.2790566353333332

> <ALOGPS_LOGS>
-3.20

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
2.183524035438382

> <JCHEM_POLAR_SURFACE_AREA>
61.42

> <JCHEM_REFRACTIVITY>
111.05180000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.04e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
vorozole

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB13767

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Vorozole

> <SYNONYMS>
Vorozol; Vorozole; Vorozolum

> <INTERNATIONAL_BRANDS>
Rivizor

$$$$